HIT ID: HIT212762009
Cas No: 124001-41-8
分子式: C45H65N13O8
分子量: 916.098
常用名: Ici 216140
氢键受体数 (HBA): 10
氢键供体数 (HBD): 11
LogP: -0.28666985
IUPAC: (2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-(2-methylpropanamido)propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamido]propanamido]propanamido]-N,4-dimethylpentanamide
IUPAC: (2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-(2-methylpropanamido)propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamido]propanamido]propanamido]-N,4-dimethylpentanamide
SMILES: CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)C)C(C)C
SMILES: CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)C)C(C)C
InChI key: GRDFIRBNYAQRAT-QHOQUQLNSA-N
